4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrimidine-5-carboxamide

C20H27N5O2 — CID 118375405

About 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrimidine-5-carboxamide

4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrimidine-5-carboxamide (PubChem CID 118375405) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrimidine-5-carboxamide
• PubChem CID: 118375405
• Molecular Formula: C20H27N5O2
• Molecular Weight: 369.47 g/mol
• Exact Mass: 369.22
• IUPAC Name: 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrimidine-5-carboxamide
• SMILES: Cc1ccc([C@@H](C)Nc2ncc(C(N)=O)c(N[C@@H]3CCC[C@H](O)C3)n2)cc1
• InChI: InChI=1S/C20H27N5O2/c1-12-6-8-14(9-7-12)13(2)23-20-22-11-17(18(21)27)19(25-20)24-15-4-3-5-16(26)10-15/h6-9,11,13,15-16,26H,3-5,10H2,1-2H3,(H2,21,27)(H2,22,23,24,25)/t13-,15-,16+/m1/s1
• InChIKey: CAXMMACPMQRMQR-BMFZPTHFSA-N
• XLogP: 2.77
• TPSA: 113.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.47
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrimidine-5-carboxamide?

The IUPAC name of 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrimidine-5-carboxamide (CID 118375405) is 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrimidine-5-carboxamide is Cc1ccc([C@@H](C)Nc2ncc(C(N)=O)c(N[C@@H]3CCC[C@H](O)C3)n2)cc1.

What is the InChIKey of 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrimidine-5-carboxamide?

The InChIKey is CAXMMACPMQRMQR-BMFZPTHFSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-12-6-8-14(9-7-12)13(2)23-20-22-11-17(18(21)27)19(25-20)24-15-4-3-5-16(26)10-15/h6-9,11,13,15-16,26H,3-5,10H2,1-2H3,(H2,21,27)(H2,22,23,24,25)/t13-,15-,16+/m1/s1.

What are the key properties of 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrimidine-5-carboxamide?

4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrimidine-5-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 2.77, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 118375405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).